2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(3,4-dimethoxyphenyl)-6-pyridin-3-ylpyridine-3-carbonitrile

C27H20ClN3O3S — CID 155811577

IUPAC2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(3,4-dimethoxyphenyl)-6-pyridin-3-ylpyridine-3-carbonitrile
SMILESCOc1ccc(-c2cc(-c3cccnc3)nc(SCC(=O)c3ccc(Cl)cc3)c2C#N)cc1OC
InChIInChI=1S/C27H20ClN3O3S/c1-33-25-10-7-18(12-26(25)34-2)21-13-23(19-4-3-11-30-15-19)31-27(22(21)14-29)35-16-24(32)17-5-8-20(28)9-6-17/h3-13,15H,16H2,1-2H3
InChIKeyTXDXNCFRWRZREG-UHFFFAOYSA-N
MW502.00 g/mol
LogP6.33
Rot. Bonds8

About 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(3,4-dimethoxyphenyl)-6-pyridin-3-ylpyridine-3-carbonitrile

2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(3,4-dimethoxyphenyl)-6-pyridin-3-ylpyridine-3-carbonitrile (PubChem CID 155811577) has the molecular formula C27H20ClN3O3S and a molecular weight of 502.00 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(3,4-dimethoxyphenyl)-6-pyridin-3-ylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(3,4-dimethoxyphenyl)-6-pyridin-3-ylpyridine-3-carbonitrile
PubChem CID155811577
Molecular FormulaC27H20ClN3O3S
Molecular Weight502.00 g/mol
Exact Mass501.09
IUPAC Name2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(3,4-dimethoxyphenyl)-6-pyridin-3-ylpyridine-3-carbonitrile
SMILESCOc1ccc(-c2cc(-c3cccnc3)nc(SCC(=O)c3ccc(Cl)cc3)c2C#N)cc1OC
InChIInChI=1S/C27H20ClN3O3S/c1-33-25-10-7-18(12-26(25)34-2)21-13-23(19-4-3-11-30-15-19)31-27(22(21)14-29)35-16-24(32)17-5-8-20(28)9-6-17/h3-13,15H,16H2,1-2H3
InChIKeyTXDXNCFRWRZREG-UHFFFAOYSA-N
XLogP6.33
TPSA85.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.00
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_pyr_A(3)', 'substructure': 'N/A'}

Analyze 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(3,4-dimethoxyphenyl)-6-pyridin-3-ylpyridine-3-carbonitrile with MolForge

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Related Compounds

2-[[3-cyano-4-(4-methoxyphenyl)-6-pyridin-3-yl-2-pyridinyl]sulfanyl]acetamide
CID 46242707
2-[[6-(4-chlorophenyl)-3-cyano-4-(3,4-dimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 3165479
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-naphthalen-1-yl-4-phenylpyridine-3-carbonitrile
CID 3292425
2-[[3-cyano-4-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
CID 3128548
2-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 3165643
N-[(4-chlorophenyl)methyl]-2-[[3-cyano-4-(3,4-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 3130384
2-[[4-(4-tert-butylphenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 3165685
2-amino-4-(4-methoxyphenyl)-6-(2-oxo-2-pyridin-3-ylethyl)sulfanylpyridine-3,5-dicarbonitrile
CID 58739426
methyl 2-[[4-(4-chlorophenyl)-3-cyano-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetate
CID 1035693
4-(4-chlorophenyl)-6-[(E)-2-(4-chlorophenyl)ethenyl]-2-phenacylsulfanylpyridine-3-carbonitrile
CID 11134893
1-(3-chloro-4-methoxyphenyl)-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 38915527
N-(4-chlorophenyl)-2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetamide
CID 3165492

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(3,4-dimethoxyphenyl)-6-pyridin-3-ylpyridine-3-carbonitrile?
The IUPAC name of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(3,4-dimethoxyphenyl)-6-pyridin-3-ylpyridine-3-carbonitrile (CID 155811577) is 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(3,4-dimethoxyphenyl)-6-pyridin-3-ylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(3,4-dimethoxyphenyl)-6-pyridin-3-ylpyridine-3-carbonitrile?
The canonical SMILES for 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(3,4-dimethoxyphenyl)-6-pyridin-3-ylpyridine-3-carbonitrile is COc1ccc(-c2cc(-c3cccnc3)nc(SCC(=O)c3ccc(Cl)cc3)c2C#N)cc1OC.
What is the InChIKey of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(3,4-dimethoxyphenyl)-6-pyridin-3-ylpyridine-3-carbonitrile?
The InChIKey is TXDXNCFRWRZREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClN3O3S/c1-33-25-10-7-18(12-26(25)34-2)21-13-23(19-4-3-11-30-15-19)31-27(22(21)14-29)35-16-24(32)17-5-8-20(28)9-6-17/h3-13,15H,16H2,1-2H3.
What are the key properties of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(3,4-dimethoxyphenyl)-6-pyridin-3-ylpyridine-3-carbonitrile?
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(3,4-dimethoxyphenyl)-6-pyridin-3-ylpyridine-3-carbonitrile has a molecular weight of 502.00 g/mol, XLogP of 6.33, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(3,4-dimethoxyphenyl)-6-pyridin-3-ylpyridine-3-carbonitrile is sourced from PubChem (CID 155811577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).